4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid

C11H11BrF3NO2 — CID 114042803

IUPAC4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H11BrF3NO2/c12-8-4-3-7(11(13,14)15)6-9(8)16-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18)
InChIKeyWCIDGOWDRKUVPM-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.74
Rot. Bonds5

About 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid

4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid (PubChem CID 114042803) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
PubChem CID114042803
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H11BrF3NO2/c12-8-4-3-7(11(13,14)15)6-9(8)16-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18)
InChIKeyWCIDGOWDRKUVPM-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid (CID 114042803) is 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid is O=C(O)CCCNc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is WCIDGOWDRKUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c12-8-4-3-7(11(13,14)15)6-9(8)16-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18).
What are the key properties of 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 326.11 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 114042803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).